REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3onh_1_A DATA FIRST_RESID 440 DATA SEQUENCE KVCRGVIKLS SDCLNKMKLS DFVVLIREKY SYPQDISLLD ASNQRLLFDY DATA SEQUENCE DFEDLNDRTL SEINLGNGSI ILFSDEEGDT MIRKAIELFL DVDDELPCNT DATA SEQUENCE CSLPDVEVPL IKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 440 K HA 0.000 nan 4.320 nan 0.000 0.191 440 K C 0.000 176.615 176.600 0.026 0.000 0.988 440 K CA 0.000 56.299 56.287 0.020 0.000 0.838 440 K CB 0.000 32.509 32.500 0.015 0.000 1.064 441 V N 0.297 120.226 119.914 0.025 0.000 3.087 441 V HA 0.493 4.615 4.120 0.004 0.000 0.306 441 V C -0.963 175.142 176.094 0.019 0.000 1.187 441 V CA -0.705 61.614 62.300 0.031 0.000 0.999 441 V CB 1.875 33.722 31.823 0.040 0.000 1.049 441 V HN 0.984 nan 8.190 nan 0.000 0.431 442 C N 4.666 123.973 119.300 0.013 0.000 2.604 442 C HA 0.666 5.128 4.460 0.004 0.000 0.396 442 C C 0.330 175.311 174.990 -0.015 0.000 1.282 442 C CA -0.387 58.623 59.018 -0.015 0.000 2.292 442 C CB -0.022 27.688 27.740 -0.049 0.000 2.633 442 C HN 0.882 nan 8.230 nan 0.000 0.620 443 R N 0.533 121.022 120.500 -0.019 0.000 2.673 443 R HA 0.706 5.048 4.340 0.004 0.000 0.281 443 R C -0.303 175.993 176.300 -0.006 0.000 0.991 443 R CA -0.249 55.850 56.100 -0.001 0.000 0.896 443 R CB 2.240 32.550 30.300 0.015 0.000 1.201 443 R HN 0.979 nan 8.270 nan 0.000 0.457 444 G N 0.462 109.274 108.800 0.020 0.000 2.623 444 G HA2 0.485 4.447 3.960 0.004 0.000 0.290 444 G HA3 0.485 4.447 3.960 0.004 0.000 0.290 444 G C -1.737 173.222 174.900 0.099 0.000 1.437 444 G CA -0.465 44.659 45.100 0.040 0.000 0.798 444 G HN 0.284 nan 8.290 nan 0.000 0.488 445 V N 0.950 120.927 119.914 0.104 0.000 2.417 445 V HA 0.441 4.563 4.120 0.004 0.000 0.291 445 V C 0.033 176.225 176.094 0.163 0.000 1.024 445 V CA -0.565 61.836 62.300 0.168 0.000 0.861 445 V CB 1.414 33.303 31.823 0.110 0.000 0.985 445 V HN 0.571 nan 8.190 nan 0.000 0.436 446 I N 4.945 125.633 120.570 0.198 0.000 2.325 446 I HA 0.308 4.480 4.170 0.004 0.000 0.291 446 I C 0.288 176.497 176.117 0.154 0.000 1.019 446 I CA -0.370 61.033 61.300 0.173 0.000 1.302 446 I CB 0.915 39.043 38.000 0.212 0.000 1.401 446 I HN 0.513 nan 8.210 nan 0.000 0.485 447 K N 7.627 128.098 120.400 0.118 0.000 2.267 447 K HA 0.534 4.856 4.320 0.004 0.000 0.282 447 K C -0.935 175.712 176.600 0.079 0.000 1.078 447 K CA -0.255 56.089 56.287 0.094 0.000 0.903 447 K CB 0.950 33.493 32.500 0.071 0.000 1.111 447 K HN 0.474 nan 8.250 nan 0.000 0.475 448 L N 2.238 123.501 121.223 0.068 0.000 2.346 448 L HA 0.300 4.642 4.340 0.004 0.000 0.276 448 L C 0.209 177.095 176.870 0.028 0.000 1.006 448 L CA -0.621 54.245 54.840 0.044 0.000 0.817 448 L CB 2.084 44.156 42.059 0.022 0.000 1.272 448 L HN 0.670 nan 8.230 nan 0.000 0.421 449 S N 0.713 116.425 115.700 0.019 0.000 2.617 449 S HA 0.223 4.695 4.470 0.004 0.000 0.269 449 S C 0.993 175.593 174.600 -0.001 0.000 1.292 449 S CA -0.596 57.611 58.200 0.011 0.000 1.010 449 S CB 1.596 64.803 63.200 0.011 0.000 0.944 449 S HN 0.612 nan 8.310 nan 0.000 0.536 450 S N 1.617 117.316 115.700 -0.002 0.000 2.370 450 S HA -0.162 4.311 4.470 0.004 0.000 0.226 450 S C 1.713 176.303 174.600 -0.016 0.000 1.033 450 S CA 1.436 59.630 58.200 -0.011 0.000 1.011 450 S CB -0.700 62.496 63.200 -0.007 0.000 0.852 450 S HN 0.968 nan 8.310 nan 0.000 0.457 451 D N 0.761 121.154 120.400 -0.010 0.000 2.263 451 D HA -0.104 4.538 4.640 0.004 0.000 0.208 451 D C 1.969 178.260 176.300 -0.016 0.000 0.971 451 D CA 0.704 54.697 54.000 -0.012 0.000 0.867 451 D CB -0.851 39.946 40.800 -0.006 0.000 0.929 451 D HN 0.445 nan 8.370 nan 0.000 0.492 452 C N -0.188 119.102 119.300 -0.016 0.000 2.486 452 C HA 0.099 4.561 4.460 0.004 0.000 0.279 452 C C 2.671 177.632 174.990 -0.049 0.000 1.302 452 C CA 0.061 59.067 59.018 -0.020 0.000 1.720 452 C CB -1.535 26.203 27.740 -0.004 0.000 2.030 452 C HN 0.330 nan 8.230 nan 0.000 0.490 453 L N 2.080 123.266 121.223 -0.063 0.000 2.079 453 L HA -0.104 4.238 4.340 0.004 0.000 0.210 453 L C 1.895 178.715 176.870 -0.084 0.000 1.081 453 L CA 1.993 56.772 54.840 -0.101 0.000 0.752 453 L CB -0.672 41.333 42.059 -0.090 0.000 0.896 453 L HN 0.389 nan 8.230 nan 0.000 0.433 454 N N -0.347 118.320 118.700 -0.054 0.000 2.494 454 N HA -0.096 4.646 4.740 0.004 0.000 0.182 454 N C 1.400 176.889 175.510 -0.036 0.000 1.076 454 N CA 1.191 54.216 53.050 -0.042 0.000 0.908 454 N CB -0.004 38.465 38.487 -0.029 0.000 0.967 454 N HN 0.630 nan 8.380 nan 0.000 0.449 455 K N -1.680 118.699 120.400 -0.035 0.000 2.435 455 K HA 0.212 4.534 4.320 0.004 0.000 0.199 455 K C 0.525 177.110 176.600 -0.024 0.000 1.153 455 K CA -0.238 56.035 56.287 -0.023 0.000 0.974 455 K CB 0.350 32.841 32.500 -0.014 0.000 0.997 455 K HN -0.153 nan 8.250 nan 0.000 0.547 456 M N 3.191 122.769 119.600 -0.037 0.000 2.268 456 M HA 0.146 4.628 4.480 0.004 0.000 0.349 456 M C -0.586 175.692 176.300 -0.037 0.000 1.485 456 M CA 0.598 55.881 55.300 -0.029 0.000 1.094 456 M CB 0.557 33.123 32.600 -0.057 0.000 1.843 456 M HN 0.089 nan 8.290 nan 0.000 0.460 457 K N 2.567 122.967 120.400 -0.001 0.000 2.185 457 K HA 0.097 4.419 4.320 0.004 0.000 0.271 457 K C 1.023 177.637 176.600 0.023 0.000 1.013 457 K CA -0.575 55.714 56.287 0.003 0.000 0.943 457 K CB 1.058 33.566 32.500 0.012 0.000 0.998 457 K HN 0.474 nan 8.250 nan 0.000 0.468 458 L N 2.665 123.896 121.223 0.013 0.000 2.046 458 L HA -0.227 4.115 4.340 0.004 0.000 0.208 458 L C 2.017 178.888 176.870 0.001 0.000 1.077 458 L CA 2.083 56.941 54.840 0.029 0.000 0.747 458 L CB -0.760 41.319 42.059 0.034 0.000 0.896 458 L HN 0.859 nan 8.230 nan 0.000 0.432 459 S N -1.380 114.317 115.700 -0.005 0.000 2.370 459 S HA -0.221 4.251 4.470 0.004 0.000 0.226 459 S C 1.748 176.335 174.600 -0.021 0.000 1.033 459 S CA 1.384 59.565 58.200 -0.031 0.000 1.011 459 S CB -0.876 62.344 63.200 0.032 0.000 0.852 459 S HN 0.527 nan 8.310 nan 0.000 0.457 460 D N 0.470 120.886 120.400 0.028 0.000 2.149 460 D HA 0.058 4.701 4.640 0.004 0.000 0.201 460 D C 1.509 177.851 176.300 0.071 0.000 0.972 460 D CA 0.610 54.634 54.000 0.040 0.000 0.835 460 D CB -0.465 40.365 40.800 0.050 0.000 0.966 460 D HN 0.414 nan 8.370 nan 0.000 0.476 461 F N 1.362 121.270 119.950 -0.070 0.000 2.134 461 F HA -0.180 4.348 4.527 0.002 0.000 0.299 461 F C 2.209 177.964 175.800 -0.076 0.000 1.097 461 F CA 0.771 58.732 58.000 -0.065 0.000 1.264 461 F CB -0.325 38.645 39.000 -0.050 0.000 1.001 461 F HN -0.224 nan 8.300 nan 0.000 0.479 462 V N -0.599 119.286 119.914 -0.047 0.000 2.295 462 V HA -0.301 3.821 4.120 0.004 0.000 0.246 462 V C 2.403 178.454 176.094 -0.071 0.000 1.049 462 V CA 1.708 63.952 62.300 -0.094 0.000 1.024 462 V CB -0.843 30.742 31.823 -0.397 0.000 0.648 462 V HN 0.208 nan 8.190 nan 0.000 0.447 463 V N -0.328 119.544 119.914 -0.070 0.000 2.287 463 V HA -0.312 3.810 4.120 0.004 0.000 0.248 463 V C 2.323 178.358 176.094 -0.098 0.000 1.053 463 V CA 2.203 64.478 62.300 -0.042 0.000 1.027 463 V CB -0.626 31.183 31.823 -0.024 0.000 0.646 463 V HN 0.475 nan 8.190 nan 0.000 0.447 464 L N -0.597 120.534 121.223 -0.154 0.000 1.989 464 L HA -0.229 4.114 4.340 0.004 0.000 0.211 464 L C 2.351 179.033 176.870 -0.313 0.000 1.071 464 L CA 2.117 56.830 54.840 -0.213 0.000 0.749 464 L CB -0.202 41.720 42.059 -0.228 0.000 0.890 464 L HN 0.280 nan 8.230 nan 0.000 0.431 465 I N -0.985 119.308 120.570 -0.462 0.000 2.286 465 I HA -0.281 3.891 4.170 0.004 0.000 0.245 465 I C 2.752 178.655 176.117 -0.357 0.000 1.104 465 I CA 0.858 61.822 61.300 -0.560 0.000 1.397 465 I CB -0.424 36.909 38.000 -1.113 0.000 1.072 465 I HN 0.292 nan 8.210 nan 0.000 0.417 466 R N 1.243 121.601 120.500 -0.236 0.000 2.080 466 R HA -0.189 4.153 4.340 0.004 0.000 0.236 466 R C 2.146 178.501 176.300 0.092 0.000 1.137 466 R CA 1.691 57.867 56.100 0.126 0.000 0.943 466 R CB -0.091 30.339 30.300 0.217 0.000 0.846 466 R HN 0.336 nan 8.270 nan 0.000 0.431 467 E N 0.543 120.728 120.200 -0.026 0.000 2.072 467 E HA -0.203 4.149 4.350 0.004 0.000 0.191 467 E C 1.927 178.449 176.600 -0.131 0.000 0.985 467 E CA 1.058 57.426 56.400 -0.052 0.000 0.801 467 E CB -0.131 29.530 29.700 -0.064 0.000 0.750 467 E HN 0.192 nan 8.360 nan 0.000 0.452 468 K N 0.676 120.918 120.400 -0.262 0.000 2.063 468 K HA -0.167 4.155 4.320 0.004 0.000 0.208 468 K C 1.218 177.493 176.600 -0.542 0.000 1.048 468 K CA 1.368 57.361 56.287 -0.490 0.000 0.928 468 K CB -0.233 31.799 32.500 -0.781 0.000 0.713 468 K HN 0.121 nan 8.250 nan 0.000 0.442 469 Y N -0.084 120.180 120.300 -0.059 0.000 2.507 469 Y HA 0.355 4.908 4.550 0.005 0.000 0.254 469 Y C -0.047 175.739 175.900 -0.189 0.000 1.171 469 Y CA -0.069 57.972 58.100 -0.098 0.000 1.238 469 Y CB 0.361 38.788 38.460 -0.054 0.000 1.148 469 Y HN -0.069 nan 8.280 nan 0.000 0.525 470 S N -0.092 115.606 115.700 -0.004 0.000 3.858 470 S HA -0.230 4.242 4.470 0.004 0.000 0.356 470 S C -0.506 174.056 174.600 -0.064 0.000 1.013 470 S CA 0.026 58.207 58.200 -0.031 0.000 1.083 470 S CB -2.320 60.844 63.200 -0.060 0.000 0.883 470 S HN 0.462 nan 8.310 nan 0.000 0.475 471 Y N 0.879 121.248 120.300 0.115 0.000 2.295 471 Y HA 0.495 5.048 4.550 0.006 0.000 0.331 471 Y C -1.228 174.740 175.900 0.113 0.000 1.311 471 Y CA -1.738 56.454 58.100 0.153 0.000 1.430 471 Y CB 0.290 38.931 38.460 0.303 0.000 1.339 471 Y HN 0.131 nan 8.280 nan 0.000 0.552 472 P HA 0.110 nan 4.420 nan 0.000 0.312 472 P C -0.046 177.350 177.300 0.161 0.000 1.308 472 P CA -0.311 62.883 63.100 0.156 0.000 0.743 472 P CB 0.726 32.488 31.700 0.104 0.000 1.364 473 Q N -0.497 119.366 119.800 0.105 0.000 2.049 473 Q HA -0.011 4.331 4.340 0.004 0.000 0.198 473 Q C -0.108 175.965 176.000 0.121 0.000 0.971 473 Q CA 1.498 57.368 55.803 0.111 0.000 0.833 473 Q CB -0.938 27.849 28.738 0.082 0.000 0.896 473 Q HN 0.461 nan 8.270 nan 0.000 0.434 474 D N 0.666 121.096 120.400 0.051 0.000 2.339 474 D HA 0.303 4.945 4.640 0.004 0.000 0.256 474 D C -0.247 176.069 176.300 0.026 0.000 1.214 474 D CA 0.101 54.100 54.000 -0.002 0.000 0.877 474 D CB 0.582 41.203 40.800 -0.297 0.000 1.111 474 D HN -0.029 nan 8.370 nan 0.000 0.478 475 I N 0.553 121.195 120.570 0.120 0.000 3.174 475 I HA 0.325 4.497 4.170 0.004 0.000 0.313 475 I C -0.593 175.524 176.117 0.000 0.000 1.155 475 I CA -0.660 60.618 61.300 -0.037 0.000 0.977 475 I CB 2.339 40.215 38.000 -0.206 0.000 1.248 475 I HN 0.068 nan 8.210 nan 0.000 0.453 476 S N 3.336 118.896 115.700 -0.235 0.000 2.532 476 S HA 0.710 5.182 4.470 0.004 0.000 0.299 476 S C -1.388 173.010 174.600 -0.337 0.000 1.105 476 S CA -0.502 57.617 58.200 -0.134 0.000 1.018 476 S CB 0.876 64.050 63.200 -0.044 0.000 1.021 476 S HN 0.526 nan 8.310 nan 0.000 0.483 477 L N 5.473 126.628 121.223 -0.112 0.000 2.342 477 L HA 0.714 5.056 4.340 0.004 0.000 0.276 477 L C -1.406 175.508 176.870 0.074 0.000 0.997 477 L CA -0.714 54.096 54.840 -0.051 0.000 0.838 477 L CB 1.187 43.278 42.059 0.053 0.000 1.224 477 L HN 0.645 nan 8.230 nan 0.000 0.416 478 L N 4.075 125.333 121.223 0.058 0.000 2.346 478 L HA 0.522 4.864 4.340 0.004 0.000 0.274 478 L C -0.569 176.342 176.870 0.070 0.000 1.007 478 L CA -0.251 54.625 54.840 0.060 0.000 0.818 478 L CB 1.773 43.852 42.059 0.032 0.000 1.284 478 L HN 0.471 nan 8.230 nan 0.000 0.424 479 D N 3.403 123.838 120.400 0.058 0.000 2.344 479 D HA 0.219 4.861 4.640 0.004 0.000 0.253 479 D C 0.737 177.056 176.300 0.031 0.000 1.255 479 D CA 0.589 54.614 54.000 0.041 0.000 0.894 479 D CB 1.759 42.575 40.800 0.026 0.000 1.067 479 D HN 0.729 nan 8.370 nan 0.000 0.492 480 A N 3.212 126.053 122.820 0.035 0.000 2.066 480 A HA -0.085 4.237 4.320 0.004 0.000 0.218 480 A C 2.243 179.842 177.584 0.024 0.000 1.157 480 A CA 0.856 52.912 52.037 0.033 0.000 0.670 480 A CB -0.074 18.953 19.000 0.045 0.000 0.804 480 A HN 0.564 nan 8.150 nan 0.000 0.453 481 S N 1.675 117.384 115.700 0.015 0.000 2.365 481 S HA -0.205 4.267 4.470 0.004 0.000 0.221 481 S C 1.356 175.961 174.600 0.008 0.000 1.037 481 S CA 1.815 60.020 58.200 0.008 0.000 1.060 481 S CB -0.460 62.733 63.200 -0.012 0.000 0.974 481 S HN 0.944 nan 8.310 nan 0.000 0.427 482 N N 0.063 118.766 118.700 0.005 0.000 2.282 482 N HA 0.167 4.909 4.740 0.004 0.000 0.240 482 N C -0.581 174.930 175.510 0.002 0.000 1.182 482 N CA -0.141 52.910 53.050 0.003 0.000 0.874 482 N CB -0.112 38.374 38.487 -0.001 0.000 1.126 482 N HN 0.033 nan 8.380 nan 0.000 0.516 483 Q N -0.290 119.514 119.800 0.006 0.000 2.475 483 Q HA -0.224 4.118 4.340 0.004 0.000 0.280 483 Q C -0.885 175.113 176.000 -0.003 0.000 1.234 483 Q CA 0.768 56.573 55.803 0.003 0.000 0.873 483 Q CB -1.657 27.079 28.738 -0.002 0.000 1.256 483 Q HN 0.660 nan 8.270 nan 0.000 0.475 484 R N 0.642 121.145 120.500 0.005 0.000 2.221 484 R HA 0.339 4.681 4.340 0.004 0.000 0.327 484 R C 0.303 176.615 176.300 0.019 0.000 1.033 484 R CA -0.832 55.271 56.100 0.004 0.000 0.887 484 R CB 0.633 30.944 30.300 0.018 0.000 1.057 484 R HN 0.001 nan 8.270 nan 0.000 0.455 485 L N 5.372 126.588 121.223 -0.011 0.000 2.407 485 L HA 0.069 4.412 4.340 0.004 0.000 0.282 485 L C 0.380 177.316 176.870 0.110 0.000 1.110 485 L CA 0.620 55.466 54.840 0.011 0.000 0.863 485 L CB 0.302 42.316 42.059 -0.076 0.000 1.207 485 L HN 0.763 nan 8.230 nan 0.000 0.454 486 L N 5.443 126.784 121.223 0.196 0.000 2.416 486 L HA 0.259 4.601 4.340 0.004 0.000 0.216 486 L C -0.089 177.044 176.870 0.439 0.000 1.098 486 L CA 0.163 55.180 54.840 0.296 0.000 0.840 486 L CB 0.036 42.217 42.059 0.204 0.000 0.981 486 L HN 0.568 nan 8.230 nan 0.000 0.462 487 F N 0.835 120.902 119.950 0.196 0.000 2.652 487 F HA 0.297 4.824 4.527 -0.000 0.000 0.320 487 F C -1.796 174.044 175.800 0.067 0.000 1.115 487 F CA -1.183 56.890 58.000 0.122 0.000 1.053 487 F CB 1.322 40.346 39.000 0.038 0.000 1.297 487 F HN -0.018 nan 8.300 nan 0.000 0.471 488 D N 2.607 122.808 120.400 -0.332 0.000 2.825 488 D HA 0.165 4.807 4.640 0.004 0.000 0.327 488 D C -0.223 175.817 176.300 -0.434 0.000 1.277 488 D CA -0.471 53.419 54.000 -0.183 0.000 0.950 488 D CB 0.194 40.933 40.800 -0.101 0.000 1.438 488 D HN 0.511 nan 8.370 nan 0.000 0.526 489 Y N -1.868 118.344 120.300 -0.147 0.000 2.542 489 Y HA 0.358 4.910 4.550 0.003 0.000 0.326 489 Y C 0.431 176.260 175.900 -0.118 0.000 1.218 489 Y CA 0.224 58.260 58.100 -0.106 0.000 1.277 489 Y CB -0.143 38.306 38.460 -0.019 0.000 1.064 489 Y HN 0.203 nan 8.280 nan 0.000 0.499 490 D N -1.037 119.040 120.400 -0.539 0.000 2.368 490 D HA 0.023 4.665 4.640 0.004 0.000 0.305 490 D C -1.035 175.137 176.300 -0.214 0.000 1.143 490 D CA -0.057 53.703 54.000 -0.399 0.000 0.847 490 D CB 0.179 40.618 40.800 -0.602 0.000 1.357 490 D HN 0.214 nan 8.370 nan 0.000 0.526 491 F N 2.204 121.871 119.950 -0.471 0.000 2.686 491 F HA 0.364 4.893 4.527 0.003 0.000 0.365 491 F C 0.054 175.528 175.800 -0.542 0.000 1.196 491 F CA -0.447 57.324 58.000 -0.382 0.000 1.198 491 F CB 0.658 39.481 39.000 -0.295 0.000 1.454 491 F HN -0.269 nan 8.300 nan 0.000 0.539 492 E N 1.371 121.127 120.200 -0.740 0.000 2.499 492 E HA 0.021 4.373 4.350 0.004 0.000 0.199 492 E C 0.384 176.704 176.600 -0.467 0.000 1.016 492 E CA 0.031 56.013 56.400 -0.696 0.000 0.933 492 E CB 0.278 29.745 29.700 -0.389 0.000 1.050 492 E HN 0.496 nan 8.360 nan 0.000 0.462 493 D N 0.854 120.804 120.400 -0.751 0.000 2.263 493 D HA -0.121 4.522 4.640 0.004 0.000 0.208 493 D C 1.243 177.353 176.300 -0.317 0.000 0.971 493 D CA 0.943 54.653 54.000 -0.484 0.000 0.867 493 D CB 0.127 40.647 40.800 -0.466 0.000 0.929 493 D HN 0.254 nan 8.370 nan 0.000 0.492 494 L N 0.455 121.472 121.223 -0.344 0.000 2.728 494 L HA 0.157 4.499 4.340 0.004 0.000 0.235 494 L C 1.494 178.361 176.870 -0.005 0.000 1.197 494 L CA -0.260 54.514 54.840 -0.110 0.000 0.992 494 L CB -0.182 41.849 42.059 -0.047 0.000 1.263 494 L HN -0.144 nan 8.230 nan 0.000 0.484 495 N N 1.097 119.803 118.700 0.010 0.000 2.094 495 N HA -0.253 4.489 4.740 0.004 0.000 0.191 495 N C 1.331 176.866 175.510 0.042 0.000 1.023 495 N CA 1.640 54.743 53.050 0.088 0.000 0.857 495 N CB 0.140 38.675 38.487 0.080 0.000 1.013 495 N HN 0.230 nan 8.380 nan 0.000 0.426 496 D N -1.144 119.264 120.400 0.014 0.000 2.349 496 D HA 0.126 4.768 4.640 0.004 0.000 0.214 496 D C -0.156 176.145 176.300 0.002 0.000 1.063 496 D CA -0.029 53.976 54.000 0.008 0.000 0.847 496 D CB 0.258 41.059 40.800 0.001 0.000 0.933 496 D HN 0.041 nan 8.370 nan 0.000 0.513 497 R N 0.009 120.510 120.500 0.001 0.000 2.459 497 R HA 0.368 4.710 4.340 0.004 0.000 0.281 497 R C 0.388 176.680 176.300 -0.013 0.000 1.050 497 R CA -0.206 55.891 56.100 -0.005 0.000 1.055 497 R CB 0.729 31.027 30.300 -0.002 0.000 1.045 497 R HN 0.022 nan 8.270 nan 0.000 0.495 498 T N -0.296 114.244 114.554 -0.025 0.000 2.788 498 T HA 0.191 4.543 4.350 0.004 0.000 0.280 498 T C 1.564 176.222 174.700 -0.070 0.000 0.984 498 T CA -0.686 61.386 62.100 -0.046 0.000 0.972 498 T CB 0.497 69.338 68.868 -0.044 0.000 1.039 498 T HN 0.446 nan 8.240 nan 0.000 0.530 499 L N 0.859 122.009 121.223 -0.122 0.000 2.093 499 L HA -0.062 4.280 4.340 0.004 0.000 0.208 499 L C 3.122 179.922 176.870 -0.117 0.000 1.085 499 L CA 1.574 56.312 54.840 -0.171 0.000 0.755 499 L CB -0.816 41.056 42.059 -0.310 0.000 0.904 499 L HN 0.931 nan 8.230 nan 0.000 0.435 500 S N -0.991 114.653 115.700 -0.093 0.000 2.428 500 S HA -0.132 4.340 4.470 0.004 0.000 0.230 500 S C 1.645 176.218 174.600 -0.044 0.000 1.014 500 S CA 0.594 58.754 58.200 -0.066 0.000 0.957 500 S CB -0.198 62.969 63.200 -0.056 0.000 0.784 500 S HN 0.440 nan 8.310 nan 0.000 0.499 501 E N 1.317 121.494 120.200 -0.039 0.000 2.208 501 E HA 0.030 4.382 4.350 0.004 0.000 0.193 501 E C 1.635 178.227 176.600 -0.013 0.000 0.988 501 E CA 1.151 57.538 56.400 -0.023 0.000 0.828 501 E CB -0.236 29.453 29.700 -0.019 0.000 0.763 501 E HN 0.874 nan 8.360 nan 0.000 0.478 502 I N -2.314 118.246 120.570 -0.017 0.000 3.855 502 I HA 0.251 4.423 4.170 0.004 0.000 0.327 502 I C -0.237 175.876 176.117 -0.007 0.000 1.359 502 I CA -0.117 61.184 61.300 0.002 0.000 1.142 502 I CB -0.225 37.786 38.000 0.018 0.000 1.041 502 I HN -0.058 nan 8.210 nan 0.000 0.403 503 N N 1.262 119.948 118.700 -0.023 0.000 2.783 503 N HA -0.117 4.625 4.740 0.004 0.000 0.247 503 N C -0.713 174.774 175.510 -0.039 0.000 1.089 503 N CA 0.243 53.277 53.050 -0.027 0.000 0.690 503 N CB -0.853 37.626 38.487 -0.013 0.000 0.991 503 N HN 0.490 nan 8.380 nan 0.000 0.552 504 L N -0.332 120.854 121.223 -0.062 0.000 2.344 504 L HA 0.845 5.187 4.340 0.004 0.000 0.272 504 L C 1.277 178.090 176.870 -0.096 0.000 1.035 504 L CA -0.234 54.555 54.840 -0.085 0.000 0.807 504 L CB 1.786 43.774 42.059 -0.118 0.000 1.237 504 L HN 0.205 nan 8.230 nan 0.000 0.442 505 G N 0.588 109.324 108.800 -0.106 0.000 2.634 505 G HA2 0.129 4.091 3.960 0.004 0.000 0.309 505 G HA3 0.129 4.091 3.960 0.004 0.000 0.309 505 G C -1.539 173.284 174.900 -0.128 0.000 1.299 505 G CA -0.823 44.217 45.100 -0.100 0.000 0.798 505 G HN 0.497 nan 8.290 nan 0.000 0.490 506 N N -0.017 118.626 118.700 -0.096 0.000 2.359 506 N HA 0.384 5.127 4.740 0.004 0.000 0.261 506 N C 1.335 176.741 175.510 -0.174 0.000 1.267 506 N CA 2.424 55.413 53.050 -0.102 0.000 0.864 506 N CB 0.446 38.918 38.487 -0.024 0.000 1.063 506 N HN 1.825 nan 8.380 nan 0.000 0.474 507 G N 1.442 109.993 108.800 -0.415 0.000 2.195 507 G HA2 -0.261 3.701 3.960 0.004 0.000 0.246 507 G HA3 -0.261 3.701 3.960 0.004 0.000 0.246 507 G C 0.131 174.675 174.900 -0.593 0.000 0.984 507 G CA 0.228 44.971 45.100 -0.595 0.000 0.633 507 G HN 0.693 nan 8.290 nan 0.000 0.525 508 S N 0.276 115.720 115.700 -0.426 0.000 2.568 508 S HA 0.534 5.006 4.470 0.004 0.000 0.282 508 S C 0.483 174.896 174.600 -0.312 0.000 1.338 508 S CA 0.221 58.261 58.200 -0.267 0.000 1.045 508 S CB 0.814 63.913 63.200 -0.168 0.000 0.873 508 S HN 0.378 nan 8.310 nan 0.000 0.516 509 I N 3.839 124.328 120.570 -0.136 0.000 2.389 509 I HA 0.341 4.513 4.170 0.004 0.000 0.288 509 I C -0.786 175.345 176.117 0.025 0.000 0.999 509 I CA -0.621 60.658 61.300 -0.035 0.000 1.129 509 I CB 1.294 39.321 38.000 0.045 0.000 1.288 509 I HN 0.338 nan 8.210 nan 0.000 0.444 510 I N 6.802 127.414 120.570 0.070 0.000 2.412 510 I HA 0.338 4.510 4.170 0.004 0.000 0.296 510 I C -0.346 175.846 176.117 0.125 0.000 0.987 510 I CA -0.846 60.524 61.300 0.117 0.000 1.180 510 I CB 1.651 39.770 38.000 0.199 0.000 1.340 510 I HN 0.340 nan 8.210 nan 0.000 0.455 511 L N 7.328 128.619 121.223 0.112 0.000 2.287 511 L HA 0.501 4.843 4.340 0.004 0.000 0.287 511 L C -1.369 175.564 176.870 0.106 0.000 1.022 511 L CA -0.103 54.797 54.840 0.101 0.000 0.814 511 L CB 1.001 43.098 42.059 0.063 0.000 1.217 511 L HN 0.376 nan 8.230 nan 0.000 0.420 512 F N 4.316 124.225 119.950 -0.068 0.000 2.427 512 F HA 0.645 5.172 4.527 0.001 0.000 0.348 512 F C -0.149 175.491 175.800 -0.266 0.000 1.125 512 F CA -0.007 57.879 58.000 -0.190 0.000 0.989 512 F CB 1.371 40.197 39.000 -0.291 0.000 1.165 512 F HN 0.534 nan 8.300 nan 0.000 0.442 513 S N 3.597 119.087 115.700 -0.349 0.000 2.600 513 S HA 0.248 4.720 4.470 0.004 0.000 0.300 513 S C -1.375 173.155 174.600 -0.117 0.000 1.087 513 S CA -0.820 57.309 58.200 -0.119 0.000 0.965 513 S CB 1.600 64.778 63.200 -0.036 0.000 1.089 513 S HN 0.627 nan 8.310 nan 0.000 0.496 514 D N 1.133 121.614 120.400 0.135 0.000 2.295 514 D HA 0.173 4.815 4.640 0.004 0.000 0.248 514 D C 0.023 176.357 176.300 0.057 0.000 1.154 514 D CA -0.132 53.973 54.000 0.176 0.000 0.857 514 D CB 0.795 41.760 40.800 0.274 0.000 1.117 514 D HN 0.368 nan 8.370 nan 0.000 0.468 515 E N 2.874 123.072 120.200 -0.004 0.000 2.526 515 E HA 0.007 4.359 4.350 0.004 0.000 0.208 515 E C 0.765 177.252 176.600 -0.189 0.000 0.997 515 E CA 0.012 56.364 56.400 -0.079 0.000 0.961 515 E CB 0.710 30.372 29.700 -0.063 0.000 1.030 515 E HN 0.649 nan 8.360 nan 0.000 0.483 516 E N 0.735 120.863 120.200 -0.119 0.000 2.086 516 E HA 0.016 4.368 4.350 0.004 0.000 0.190 516 E C 0.909 177.471 176.600 -0.064 0.000 0.975 516 E CA 0.632 56.961 56.400 -0.118 0.000 0.813 516 E CB -0.061 29.603 29.700 -0.061 0.000 0.768 516 E HN 0.242 nan 8.360 nan 0.000 0.457 517 G N 2.815 111.602 108.800 -0.021 0.000 2.242 517 G HA2 -0.334 3.628 3.960 0.004 0.000 0.265 517 G HA3 -0.334 3.628 3.960 0.004 0.000 0.265 517 G C 0.392 175.285 174.900 -0.011 0.000 0.832 517 G CA 0.876 45.974 45.100 -0.004 0.000 1.181 517 G HN 0.340 nan 8.290 nan 0.000 0.428 518 D N 0.014 120.408 120.400 -0.011 0.000 2.096 518 D HA -0.056 4.586 4.640 0.004 0.000 0.200 518 D C 2.279 178.577 176.300 -0.003 0.000 0.980 518 D CA 1.952 55.947 54.000 -0.009 0.000 0.860 518 D CB 0.160 40.955 40.800 -0.008 0.000 1.005 518 D HN 0.343 nan 8.370 nan 0.000 0.449 519 T N -0.518 114.036 114.554 -0.000 0.000 3.098 519 T HA 0.259 4.611 4.350 0.004 0.000 0.246 519 T C 0.821 175.523 174.700 0.004 0.000 0.983 519 T CA -0.094 62.007 62.100 0.002 0.000 1.094 519 T CB 1.074 69.943 68.868 0.001 0.000 1.035 519 T HN 0.022 nan 8.240 nan 0.000 0.456 520 M N 1.779 121.382 119.600 0.004 0.000 2.644 520 M HA 0.623 5.105 4.480 0.004 0.000 0.316 520 M C -1.046 175.261 176.300 0.012 0.000 1.200 520 M CA -0.984 54.320 55.300 0.006 0.000 0.944 520 M CB 2.321 34.922 32.600 0.001 0.000 1.691 520 M HN 0.204 nan 8.290 nan 0.000 0.471 521 I N -1.247 119.333 120.570 0.017 0.000 2.934 521 I HA 0.672 4.844 4.170 0.004 0.000 0.306 521 I C -0.671 175.459 176.117 0.021 0.000 1.110 521 I CA -1.241 60.079 61.300 0.034 0.000 1.019 521 I CB 1.969 40.001 38.000 0.054 0.000 1.227 521 I HN 0.564 nan 8.210 nan 0.000 0.434 522 R N 3.438 123.951 120.500 0.022 0.000 2.401 522 R HA 0.169 4.511 4.340 0.004 0.000 0.299 522 R C -0.225 176.087 176.300 0.020 0.000 1.064 522 R CA -0.017 56.034 56.100 -0.082 0.000 1.000 522 R CB 0.406 30.507 30.300 -0.332 0.000 0.973 522 R HN 0.740 nan 8.270 nan 0.000 0.438 523 K N 3.236 123.629 120.400 -0.010 0.000 2.524 523 K HA 0.086 4.408 4.320 0.004 0.000 0.279 523 K C -0.447 176.254 176.600 0.168 0.000 0.993 523 K CA 0.360 56.680 56.287 0.056 0.000 1.030 523 K CB 0.413 32.921 32.500 0.014 0.000 0.891 523 K HN 0.765 nan 8.250 nan 0.000 0.488 524 A N 4.623 127.558 122.820 0.192 0.000 2.406 524 A HA 0.286 4.608 4.320 0.004 0.000 0.243 524 A C -0.151 177.541 177.584 0.180 0.000 1.082 524 A CA -0.278 51.904 52.037 0.242 0.000 0.786 524 A CB 0.200 19.284 19.000 0.140 0.000 1.029 524 A HN 0.839 nan 8.150 nan 0.000 0.495 525 I N -0.024 120.654 120.570 0.181 0.000 2.582 525 I HA 0.370 4.542 4.170 0.004 0.000 0.292 525 I C -0.682 175.471 176.117 0.059 0.000 1.066 525 I CA -0.345 60.992 61.300 0.061 0.000 1.053 525 I CB 1.720 39.681 38.000 -0.065 0.000 1.241 525 I HN 0.735 nan 8.210 nan 0.000 0.421 526 E N 7.779 128.005 120.200 0.043 0.000 2.109 526 E HA 0.413 4.765 4.350 0.004 0.000 0.278 526 E C -1.354 175.291 176.600 0.074 0.000 0.954 526 E CA -0.595 55.846 56.400 0.069 0.000 0.779 526 E CB 1.833 31.578 29.700 0.074 0.000 1.093 526 E HN 0.481 nan 8.360 nan 0.000 0.401 527 L N 4.242 125.523 121.223 0.096 0.000 2.287 527 L HA 0.397 4.739 4.340 0.004 0.000 0.287 527 L C -0.351 176.622 176.870 0.172 0.000 1.022 527 L CA -0.834 54.080 54.840 0.124 0.000 0.814 527 L CB 0.777 42.899 42.059 0.105 0.000 1.217 527 L HN 0.480 nan 8.230 nan 0.000 0.420 528 F N 4.609 124.593 119.950 0.057 0.000 2.420 528 F HA 0.369 4.899 4.527 0.004 0.000 0.352 528 F C -0.103 175.736 175.800 0.065 0.000 1.108 528 F CA -0.449 57.583 58.000 0.053 0.000 1.162 528 F CB 0.629 39.651 39.000 0.037 0.000 1.118 528 F HN 0.253 nan 8.300 nan 0.000 0.510 529 L N 6.075 127.118 121.223 -0.299 0.000 2.295 529 L HA 0.176 4.518 4.340 0.004 0.000 0.288 529 L C -0.507 176.300 176.870 -0.105 0.000 1.079 529 L CA -0.397 54.363 54.840 -0.133 0.000 0.830 529 L CB 0.320 42.278 42.059 -0.168 0.000 1.200 529 L HN 0.555 nan 8.230 nan 0.000 0.438 530 D N 3.867 124.370 120.400 0.170 0.000 2.499 530 D HA 0.173 4.815 4.640 0.004 0.000 0.225 530 D C -0.479 175.887 176.300 0.109 0.000 1.124 530 D CA -0.344 53.798 54.000 0.236 0.000 0.938 530 D CB 1.054 42.025 40.800 0.284 0.000 1.014 530 D HN 0.074 nan 8.370 nan 0.000 0.517 531 V N 4.088 124.036 119.914 0.058 0.000 2.372 531 V HA 0.209 4.331 4.120 0.004 0.000 0.261 531 V C 0.194 176.312 176.094 0.040 0.000 1.055 531 V CA -0.401 61.917 62.300 0.029 0.000 0.930 531 V CB 0.920 32.739 31.823 -0.006 0.000 1.031 531 V HN 0.462 nan 8.190 nan 0.000 0.479 532 D N 3.714 124.137 120.400 0.039 0.000 2.362 532 D HA 0.564 5.206 4.640 0.004 0.000 0.247 532 D C -0.303 176.012 176.300 0.025 0.000 1.050 532 D CA 0.038 54.060 54.000 0.037 0.000 0.839 532 D CB 2.070 42.896 40.800 0.044 0.000 1.283 532 D HN 0.587 nan 8.370 nan 0.000 0.477 533 D N 1.279 121.692 120.400 0.021 0.000 2.391 533 D HA 0.607 5.249 4.640 0.004 0.000 0.245 533 D C -0.404 175.905 176.300 0.015 0.000 1.069 533 D CA -0.545 53.464 54.000 0.015 0.000 0.831 533 D CB 1.126 41.933 40.800 0.012 0.000 1.204 533 D HN 0.534 nan 8.370 nan 0.000 0.503 534 E N 2.201 122.409 120.200 0.013 0.000 2.121 534 E HA 0.547 4.899 4.350 0.004 0.000 0.255 534 E C -0.053 176.555 176.600 0.013 0.000 0.906 534 E CA -0.562 55.845 56.400 0.012 0.000 0.745 534 E CB 0.462 30.168 29.700 0.009 0.000 1.155 534 E HN 0.640 nan 8.360 nan 0.000 0.424 535 L N 2.297 123.530 121.223 0.016 0.000 2.467 535 L HA 0.319 4.661 4.340 0.004 0.000 0.270 535 L C -1.834 175.044 176.870 0.013 0.000 1.205 535 L CA -1.616 53.234 54.840 0.017 0.000 0.828 535 L CB 1.039 43.111 42.059 0.022 0.000 1.101 535 L HN 0.439 nan 8.230 nan 0.000 0.479 536 P HA 0.009 nan 4.420 nan 0.000 0.269 536 P C -0.673 176.632 177.300 0.009 0.000 1.215 536 P CA -0.519 62.586 63.100 0.010 0.000 0.780 536 P CB 0.330 32.036 31.700 0.009 0.000 0.898 537 C N 2.207 121.511 119.300 0.007 0.000 2.702 537 C HA -0.014 4.448 4.460 0.004 0.000 0.411 537 C C 0.961 175.956 174.990 0.007 0.000 1.286 537 C CA 0.141 59.163 59.018 0.006 0.000 1.979 537 C CB -1.443 26.299 27.740 0.004 0.000 2.728 537 C HN 0.719 nan 8.230 nan 0.000 0.652 538 N N 1.014 119.718 118.700 0.007 0.000 2.725 538 N HA -0.147 4.595 4.740 0.004 0.000 0.251 538 N C -0.464 175.054 175.510 0.014 0.000 1.031 538 N CA 1.114 54.169 53.050 0.009 0.000 0.720 538 N CB -1.175 37.316 38.487 0.007 0.000 0.930 538 N HN 0.809 nan 8.380 nan 0.000 0.543 539 T N 0.521 115.085 114.554 0.017 0.000 2.767 539 T HA 0.419 4.771 4.350 0.004 0.000 0.284 539 T C 0.308 175.029 174.700 0.035 0.000 0.973 539 T CA -0.352 61.762 62.100 0.024 0.000 0.996 539 T CB 2.036 70.918 68.868 0.023 0.000 0.927 539 T HN 0.418 nan 8.240 nan 0.000 0.456 540 C N 4.188 123.515 119.300 0.044 0.000 3.123 540 C HA 0.600 5.062 4.460 0.004 0.000 0.284 540 C C 0.194 175.223 174.990 0.065 0.000 1.076 540 C CA -0.667 58.395 59.018 0.073 0.000 1.416 540 C CB -0.958 26.842 27.740 0.100 0.000 1.841 540 C HN 0.823 nan 8.230 nan 0.000 0.501 541 S N 5.417 121.155 115.700 0.064 0.000 2.410 541 S HA 0.589 5.061 4.470 0.004 0.000 0.304 541 S C -0.233 174.406 174.600 0.064 0.000 1.095 541 S CA -0.387 57.841 58.200 0.048 0.000 1.089 541 S CB 0.128 63.353 63.200 0.042 0.000 0.968 541 S HN 0.751 nan 8.310 nan 0.000 0.480 542 L N 6.970 128.217 121.223 0.039 0.000 2.371 542 L HA 0.420 4.762 4.340 0.004 0.000 0.272 542 L C -1.713 175.210 176.870 0.089 0.000 1.124 542 L CA -1.937 52.942 54.840 0.066 0.000 0.816 542 L CB 0.673 42.726 42.059 -0.009 0.000 1.129 542 L HN 0.469 nan 8.230 nan 0.000 0.448 543 P HA 0.063 nan 4.420 nan 0.000 0.271 543 P C -1.209 176.201 177.300 0.182 0.000 1.216 543 P CA -0.332 62.852 63.100 0.139 0.000 0.776 543 P CB 0.637 32.414 31.700 0.127 0.000 0.881 544 D N 1.565 122.030 120.400 0.108 0.000 2.402 544 D HA 0.250 4.893 4.640 0.004 0.000 0.235 544 D C -0.197 176.175 176.300 0.120 0.000 1.226 544 D CA 0.227 54.291 54.000 0.105 0.000 0.918 544 D CB 0.165 40.991 40.800 0.043 0.000 1.043 544 D HN 0.003 nan 8.370 nan 0.000 0.506 545 V N 2.029 122.064 119.914 0.201 0.000 2.864 545 V HA 0.291 4.413 4.120 0.004 0.000 0.314 545 V C 0.119 176.273 176.094 0.100 0.000 1.073 545 V CA -1.017 61.346 62.300 0.105 0.000 0.956 545 V CB 2.159 33.989 31.823 0.011 0.000 1.023 545 V HN 0.377 nan 8.190 nan 0.000 0.435 546 E N 1.878 122.101 120.200 0.038 0.000 2.089 546 E HA 0.464 4.816 4.350 0.004 0.000 0.284 546 E C -1.415 175.183 176.600 -0.004 0.000 1.023 546 E CA -0.252 56.163 56.400 0.025 0.000 0.819 546 E CB 1.246 30.952 29.700 0.010 0.000 1.076 546 E HN 0.489 nan 8.360 nan 0.000 0.396 547 V N 7.767 127.677 119.914 -0.007 0.000 2.304 547 V HA 0.324 4.446 4.120 0.004 0.000 0.278 547 V C -2.146 173.906 176.094 -0.069 0.000 1.018 547 V CA -1.626 60.638 62.300 -0.060 0.000 0.814 547 V CB 0.847 32.598 31.823 -0.120 0.000 1.021 547 V HN 0.687 nan 8.190 nan 0.000 0.440 548 P HA 0.429 nan 4.420 nan 0.000 0.281 548 P C -0.440 176.829 177.300 -0.053 0.000 1.264 548 P CA -0.656 62.419 63.100 -0.043 0.000 0.824 548 P CB 1.067 32.753 31.700 -0.024 0.000 1.092 549 L N 1.572 122.770 121.223 -0.043 0.000 2.397 549 L HA 0.402 4.744 4.340 0.004 0.000 0.271 549 L C 0.675 177.535 176.870 -0.016 0.000 1.148 549 L CA -0.206 54.615 54.840 -0.032 0.000 0.825 549 L CB -0.162 41.882 42.059 -0.026 0.000 1.117 549 L HN 0.373 nan 8.230 nan 0.000 0.456 550 I N -1.269 119.298 120.570 -0.006 0.000 2.969 550 I HA 0.578 4.751 4.170 0.004 0.000 0.307 550 I C -0.028 176.093 176.117 0.006 0.000 1.149 550 I CA -1.165 60.136 61.300 0.001 0.000 1.008 550 I CB 1.698 39.702 38.000 0.007 0.000 1.232 550 I HN 0.452 nan 8.210 nan 0.000 0.435 551 K N 2.745 123.148 120.400 0.006 0.000 2.451 551 K HA 0.673 4.995 4.320 0.004 0.000 0.280 551 K C 0.304 176.911 176.600 0.012 0.000 1.020 551 K CA 0.316 56.607 56.287 0.007 0.000 1.008 551 K CB -0.130 32.373 32.500 0.006 0.000 0.917 551 K HN 1.012 nan 8.250 nan 0.000 0.478 552 A N 0.000 122.827 122.820 0.012 0.000 2.254 552 A HA 0.000 4.322 4.320 0.004 0.000 0.244 552 A CA 0.000 52.046 52.037 0.016 0.000 0.836 552 A CB 0.000 19.008 19.000 0.013 0.000 0.831 552 A HN 0.000 nan 8.150 nan 0.000 0.486